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Molecule
Rhodamine 110
CAS: 13558-31-1 · C20H15ClN2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13558-31-1
- Molecular Formula
- C20H15ClN2O3
- Molecular Mass
- 366.80 g/mol
Identifiers
CAS Registry Number
13558-31-1
SMILES
Cl.Nc1ccc2c(-c3ccccc3C(=O)[O-])c3ccc(N)cc3[o+]c2c1
InChI Key
MYIOYATURDILJN-UHFFFAOYSA-N
InChI
InChI=1S/C20H14N2O3.ClH/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24;/h1-10H,21-22H2;1H
Names and Synonyms
- Rhodamine 110 Common Name
- Xanthylium, 3,6-diamino-9-(2-carboxyphenyl)-, chloride (1:1) Synonym
- Benzoic acid, 2-(6-amino-3-imino-3H-xanthen-9-yl)-, monohydrochloride Synonym
- Benzoic acid, o-(6-amino-3-imino-3H-xanthen-9-yl)-, monohydrochloride Synonym
- Xanthylium, 3,6-diamino-9-(2-carboxyphenyl)-, chloride Synonym
- Rhodamine 110 Synonym
- Rhodamine 560 Synonym
- Rhodamine N Synonym
- RH 110 Synonym
- R 110 Synonym
- Rhodamine 110 chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 366.80 g/mol | CAS Common Chemistry |
| 366.8040000000001 g/mol | RDKit | |
| 366.804 g/mol | RDKit | |
| 366.801 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].O=C(O)C=1C=CC=CC1C=2C=3C=CC(N)=CC3[O+]=C4C=C(N)C=CC42 | CAS Common Chemistry |
| InChI | InChI=1S/C20H14N2O3.ClH/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24;/h1-10H,21-22H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=MYIOYATURDILJN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Rhodamine 110 | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 103.47 Ų | RDKit |
| LogP | 3.4838000000000013 | RDKit |
| 3.4838 | RDKit | |
| Molar Refractivity | 103.96630000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 366.07712002000005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 366.80 g/mol. Edit any field — others recompute live.
